5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane

C28H39F3N4O3 — CID 176552232

IUPAC5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CC.COc1cc(OC)c(C(C)C)cc1-c1nnc(C(=O)NC(C)C(F)(F)F)n1-c1ccc(C)cc1
InChIInChI=1S/C24H27F3N4O3.2C2H6/c1-13(2)17-11-18(20(34-6)12-19(17)33-5)21-29-30-22(23(32)28-15(4)24(25,26)27)31(21)16-9-7-14(3)8-10-16;2*1-2/h7-13,15H,1-6H3,(H,28,32);2*1-2H3
InChIKeyWWUIGDPVMDGKIY-UHFFFAOYSA-N
MW536.64 g/mol
LogP7.12
Rot. Bonds7

About 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane

5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane (PubChem CID 176552232) has the molecular formula C28H39F3N4O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane.

Molecular Properties

Compound Name5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
PubChem CID176552232
Molecular FormulaC28H39F3N4O3
Molecular Weight536.64 g/mol
Exact Mass536.30
IUPAC Name5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CC.COc1cc(OC)c(C(C)C)cc1-c1nnc(C(=O)NC(C)C(F)(F)F)n1-c1ccc(C)cc1
InChIInChI=1S/C24H27F3N4O3.2C2H6/c1-13(2)17-11-18(20(34-6)12-19(17)33-5)21-29-30-22(23(32)28-15(4)24(25,26)27)31(21)16-9-7-14(3)8-10-16;2*1-2/h7-13,15H,1-6H3,(H,28,32);2*1-2H3
InChIKeyWWUIGDPVMDGKIY-UHFFFAOYSA-N
XLogP7.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 176552304
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 135924258
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 143939815
5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 143939911
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
N-ethyl-5-(5-ethyl-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 176679832
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7274716

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane?
The IUPAC name of 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane (CID 176552232) is 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane.
What is the SMILES notation for 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane?
The canonical SMILES for 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane is CC.CC.COc1cc(OC)c(C(C)C)cc1-c1nnc(C(=O)NC(C)C(F)(F)F)n1-c1ccc(C)cc1.
What is the InChIKey of 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane?
The InChIKey is WWUIGDPVMDGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3.2C2H6/c1-13(2)17-11-18(20(34-6)12-19(17)33-5)21-29-30-22(23(32)28-15(4)24(25,26)27)31(21)16-9-7-14(3)8-10-16;2*1-2/h7-13,15H,1-6H3,(H,28,32);2*1-2H3.
What are the key properties of 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane?
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane has a molecular weight of 536.64 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane is sourced from PubChem (CID 176552232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).